CID 9993268

Larrein

Structural Information

Molecular Formula
C16H14O4
SMILES
COC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=CC=C2)O
InChI
InChI=1S/C16H14O4/c1-20-16-14(18)10-8-12(15(16)19)13(17)9-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b9-7+
InChIKey
RMVZCGQXCSTLFG-VQHVLOKHSA-N
Compound name
(E)-1-(2,4-dihydroxy-3-methoxyphenyl)-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

270.0892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 159.8
[M+Na]+ 293.07842 167.5
[M-H]- 269.08192 164.4
[M+NH4]+ 288.12302 174.8
[M+K]+ 309.05236 163.2
[M+H-H2O]+ 253.08646 152.8
[M+HCOO]- 315.08740 180.8
[M+CH3COO]- 329.10305 193.4
[M+Na-2H]- 291.06387 162.6
[M]+ 270.08865 160.7
[M]- 270.08975 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.